ACCESSION: MSBNK-LCSB-LU080503
RECORD_TITLE: Thiophanate-methyl; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 805
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7998
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7997
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Thiophanate-methyl
CH$NAME: N'-methoxycarbonyl-N-[2-[(N-methoxycarbonyl-C-sulfanylcarbonimidoyl)amino]phenyl]carbamimidothioic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₄N₄O₄S₂
CH$EXACT_MASS: 342.0456
CH$SMILES: COC(=O)NC(=S)NC1=C(NC(=S)NC(=O)OC)C=CC=C1
CH$IUPAC: InChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22)
CH$LINK: CAS 23564-05-8
CH$LINK: CHEBI 35014
CH$LINK: CHEMSPIDER 2297683
CH$LINK: INCHIKEY QGHREAKMXXNCOA-UHFFFAOYSA-N
CH$LINK: KEGG C14432
CH$LINK: PUBCHEM CID:3032791

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.164 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 343.0529
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7033121.8125
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2

PK$SPLASH: splash10-0udi-1900000000-c3368fee54671029dc91
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.68
  74.0058 C2H4NS+ 1 74.0059 -0.63
  76.0393 C2H6NO2+ 1 76.0393 -0.39
  85.9695 C2NOS+ 1 85.9695 0.01
  92.0495 C6H6N+ 2 92.0495 0.26
  93.0573 C6H7N+ 2 93.0573 0.28
  107.0603 C6H7N2+ 2 107.0604 -0.67
  109.0761 C6H9N2+ 2 109.076 0.33
  117.9957 C3H4NO2S+ 2 117.9957 -0.04
  118.0525 C7H6N2+ 2 118.0525 -0.04
  119.0604 C7H7N2+ 2 119.0604 0.26
  134.0713 C7H8N3+ 3 134.0713 0.52
  135.0553 C7H7N2O+ 2 135.0553 -0.1
  149.0169 C7H5N2S+ 2 149.0168 0.56
  150.0245 C7H6N2S+ 2 150.0246 -0.85
  151.0324 C7H7N2S+ 2 151.0324 -0.12
  160.0505 C8H6N3O+ 3 160.0505 -0.01
  174.0662 C9H8N3O+ 3 174.0662 0.02
  176.0276 C8H6N3S+ 4 176.0277 -0.44
  177.0116 C8H5N2OS+ 4 177.0117 -0.73
  190.0433 C9H8N3S+ 4 190.0433 -0.4
  192.0768 C9H10N3O2+ 2 192.0768 0.37
  192.9889 C8H5N2S2+ 2 192.9889 0.2
  194.0382 C8H8N3OS+ 4 194.0383 -0.5
  202.007 C9H4N3OS+ 4 202.007 0.09
  219.0334 C9H7N4OS+ 5 219.0335 -0.56
  235.9945 C9H6N3OS2+ 5 235.9947 -0.66
  245.0127 C10H5N4O2S+ 3 245.0128 -0.37
  253.0497 C10H11N3O3S+ 3 253.0516 -7.2
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  65.0385 4646.3 1
  74.0058 321740.1 79
  76.0393 118478.2 29
  85.9695 327866.8 80
  92.0495 14933.7 3
  93.0573 85430.8 20
  107.0603 13976.5 3
  109.0761 154546 37
  117.9957 121745.4 29
  118.0525 28376 6
  119.0604 16437.8 4
  134.0713 44344.6 10
  135.0553 51958.5 12
  149.0169 89540.4 22
  150.0245 6254 1
  151.0324 4064087.2 999
  160.0505 281080.9 69
  174.0662 6332.1 1
  176.0276 13985 3
  177.0116 37176.5 9
  190.0433 17843.8 4
  192.0768 39249.8 9
  192.9889 43774.8 10
  194.0382 18398.5 4
  202.007 7629.4 1
  219.0334 18479.8 4
  235.9945 17344.7 4
  245.0127 7094.3 1
  253.0497 4173.9 1
//